3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine

C24H23FN4O3 — CID 167503132

IUPAC3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCOc1cc(-c2cc3c(cc2F)-c2ccc(OC4CC5CCC(C4)N5)nc2OC3)cnn1
InChIInChI=1S/C24H23FN4O3/c1-30-23-7-13(11-26-29-23)20-6-14-12-31-24-18(19(14)10-21(20)25)4-5-22(28-24)32-17-8-15-2-3-16(9-17)27-15/h4-7,10-11,15-17,27H,2-3,8-9,12H2,1H3
InChIKeyYYXULZREPUIPDR-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.91
Rot. Bonds4

About 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine

3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (PubChem CID 167503132) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
PubChem CID167503132
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCOc1cc(-c2cc3c(cc2F)-c2ccc(OC4CC5CCC(C4)N5)nc2OC3)cnn1
InChIInChI=1S/C24H23FN4O3/c1-30-23-7-13(11-26-29-23)20-6-14-12-31-24-18(19(14)10-21(20)25)4-5-22(28-24)32-17-8-15-2-3-16(9-17)27-15/h4-7,10-11,15-17,27H,2-3,8-9,12H2,1H3
InChIKeyYYXULZREPUIPDR-UHFFFAOYSA-N
XLogP3.91
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (CID 167503132) is 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine is COc1cc(-c2cc3c(cc2F)-c2ccc(OC4CC5CCC(C4)N5)nc2OC3)cnn1.
What is the InChIKey of 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The InChIKey is YYXULZREPUIPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-30-23-7-13(11-26-29-23)20-6-14-12-31-24-18(19(14)10-21(20)25)4-5-22(28-24)32-17-8-15-2-3-16(9-17)27-15/h4-7,10-11,15-17,27H,2-3,8-9,12H2,1H3.
What are the key properties of 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine has a molecular weight of 434.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-azabicyclo[3.2.1]octan-3-yloxy)-9-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 167503132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).